(2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

C35H31ClN4O5 — CID 149030152

About (2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 149030152) has the molecular formula C35H31ClN4O5 and a molecular weight of 623.11 g/mol. Its IUPAC name is (2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 149030152
• Molecular Formula: C35H31ClN4O5
• Molecular Weight: 623.11 g/mol
• Exact Mass: 622.20
• IUPAC Name: (2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN4CCCC[C@H]4C(=O)O)cc(C)c3o2)cccc1-c1cccc(NC(=O)c2ccc(C=O)cn2)c1Cl
• InChI: InChI=1S/C35H31ClN4O5/c1-20-15-23(18-40-14-4-3-11-30(40)35(43)44)16-29-32(20)45-34(39-29)25-8-5-7-24(21(25)2)26-9-6-10-27(31(26)36)38-33(42)28-13-12-22(19-41)17-37-28/h5-10,12-13,15-17,19,30H,3-4,11,14,18H2,1-2H3,(H,38,42)(H,43,44)/t30-/m0/s1
• InChIKey: QFHAEOXBKPDMBS-PMERELPUSA-N
• XLogP: 7.33
• TPSA: 125.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.11
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 149030152) is (2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCCC[C@H]4C(=O)O)cc(C)c3o2)cccc1-c1cccc(NC(=O)c2ccc(C=O)cn2)c1Cl.

What is the InChIKey of (2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

The InChIKey is QFHAEOXBKPDMBS-PMERELPUSA-N. The full InChI is InChI=1S/C35H31ClN4O5/c1-20-15-23(18-40-14-4-3-11-30(40)35(43)44)16-29-32(20)45-34(39-29)25-8-5-7-24(21(25)2)26-9-6-10-27(31(26)36)38-33(42)28-13-12-22(19-41)17-37-28/h5-10,12-13,15-17,19,30H,3-4,11,14,18H2,1-2H3,(H,38,42)(H,43,44)/t30-/m0/s1.

What are the key properties of (2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 623.11 g/mol, XLogP of 7.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 149030152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).